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MMsINC code: MMs02142178

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC(=O)CC(CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-21(2)17-10-8-16(9-11-17)20-18(22)12-15(13-19(23)24)14-6-4-3-5-7-14/h3-11,15H,12-13H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.776 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.97799	SlogP: 3.3397	Reactive groups: 0

Topological Properties
Globularity: 0.0582936	Sterimol/B1: 3.11494	Sterimol/B2: 3.55968	Sterimol/B3: 5.02799
Sterimol/B4: 5.66857	Sterimol/L: 18.5222

Surface and Volume Properties
Accessible surface: 598.31	Positive charged surface: 414.673	Negative charged surface: 183.637	Volume: 323.125
Hydrophobic surface: 478.728	Hydrophilic surface: 119.582

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02142179
MAYBRIDGE-ZINC00152776